Correlation of the crystal features,magnetic parameters,and electronic structure of Bi-substituted BaFe12-xBixO19 hexaferrites: Theoretical background |
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| Affiliation: | 1. Institute of Physics and Technology, Mongolian Academy of Sciences, Ulaanbaatar, 13330, Mongolia;2. Department of Physics, National University of Mongolia, Ulaanbaatar, 14201, Mongolia;3. Department of Physics, Incheon National University, Incheon, 22012, South Korea;4. Scientific and Practical Materials Research Centre of NAS of Belarus, 220072, Minsk, Belarus;1. College of Electronic Information and Optical Engineering, Nankai University, Tianjin, 300350, China;2. Key Laboratory of Photoelectronic Thin Film Devices and Technology of Tianjin, Tianjin, 300350, China;3. School of Physics, Nankai University, Tianjin, 300350, China;4. School of Opto-electronic Information, University of Electronic Science and Technology, Chengdu, 610054, China;5. Engineering Research Center of Thin Film Optoelectronics Technology, Ministry of Education, Nankai University, Tianjin, 300350, China;1. Saint-Petersburg State Institute of Technology, Saint Petersburg, 190013, Russian Federation;2. Ioffe Institute, Saint Petersburg, 194021, Russian Federation;1. College of Chemistry, Fuzhou University, Fuzhou, 350108, PR China;2. Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, 350002, China;3. Fujian Science & Technology Innovation Laboratory for Optoelectronic Information of China, Fuzhou, Fujian, 350108, China;1. Department of Orthopedics, Guangdong Provincial People''s Hospital, Guangdong Academy of Medical Sciences, Guangzhou, Guangdong, 510080, PR China;2. School of Materials Science and Engineering, South China University of Technology, Guangzhou, 510641, PR China;3. National Engineering Research Center for Tissue Restoration and Reconstruction, Guangzhou, 510006, PR China;1. School of Materials Science and Engineering, Luoyang Institute of Science and Technology, Luoyang, 471023, China;2. Key Laboratory of Material Physics of Ministry of Education, School of Physics, Zhengzhou University, Zhengzhou, 450052, China |
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| Abstract: | Herein, using first-principles density functional theory (DFT) calculations, we have investigated the effects of Bi substitution on the structural, electronic, and magnetic properties of barium hexaferrite (BaFe12-xBixO19, x = 0; 0.5; 1.5 and 2). As a result of the calculation, it was determined that the most stable structure exists if the spin of the Fe atom on the 2a, 2b, and 12k positions of the barium hexaferrite compound is taken in the upward direction. The calculated lattice constant and magnetic moment of iron ions are in reasonable agreement with other experimental works. Moreover, the presence of bismuth reduces the electronic band gap. Energy gain and magnetic anisotropy energy calculations for FIM, FM, and NM states were performed for the most stable states. It has been established that the most stable structural state is characteristic of х = 0.5. It has been calculated that substitution by the large Bi3+ ion dramatically changed the electronic structure and sharply reduced the band gap. This paper is the first step towards establishing the nature of the distribution of ions in M-type hexaferrites under conditions of substitution by ions with a large ionic radius. |
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| Keywords: | Hexaferrites Chemical substitution Electronic structure Magnetic anisotropy energy Coercivity |
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